| Entry |
|
|---|
| Name |
Inupadenant hydrochloride (USAN) |
|---|
| Formula |
C25H26F2N8O4S2. HCl
|
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| Exact mass |
640.1253
|
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| Mol weight |
641.12
|
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| Structure |
|
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| Remark |
|
|---|
| Efficacy |
Antineoplastic, Adenosine A2A receptor antagonist |
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA2A
D11979 Inupadenant hydrochloride (USAN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 42
1 C1x C 20.0982 -16.3867
2 N1y N 20.0982 -17.7873
3 C1x C 21.2887 -18.4876
4 C1x C 22.5492 -17.7873
5 N1y N 22.5492 -16.3867
6 C1x C 21.2887 -15.6864
7 C8y C 23.7397 -15.6864
8 C8y C 24.9302 -16.3867
9 C8x C 26.1207 -15.6864
10 C8y C 26.1207 -14.2859
11 C8y C 25.0003 -13.5856
12 C8x C 23.7397 -14.2859
13 C1b C 18.9078 -18.4876
14 C1b C 17.7173 -17.7873
15 N4y N 16.5268 -18.4876
16 C8y C 13.0253 -19.3980
17 C8y C 14.4259 -19.3980
18 C8y C 15.1262 -18.2075
19 N5x N 14.4259 -16.9469
20 C8y C 13.0253 -16.9469
21 N4y N 12.3251 -18.2075
22 S2x S 15.3363 -20.4484
23 C8y C 16.6668 -19.8882
24 N5x N 10.9245 -18.4876
25 C8y C 10.7844 -19.8882
26 N5x N 12.1150 -20.4484
27 C8y C 9.5939 -20.5884
28 O2x O 8.3334 -20.0282
29 C8x C 7.3530 -21.0786
30 C8x C 8.0533 -22.2691
31 C8x C 9.4539 -21.9890
32 N1a N 12.3251 -15.7565
33 O5x O 17.8573 -20.5884
34 X F 27.3112 -13.5856
35 X F 24.9302 -17.7873
36 O2a O 25.0703 -12.1850
37 C1b C 26.2608 -11.4847
38 C1b C 27.4513 -12.1850
39 S4a S 28.7118 -11.5547
40 C1a C 29.9023 -12.2550
41 O3c O 28.7118 -10.1542
42 X Cl 29.1200 -20.5800
BOND 46
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 7 12 2
14 2 13 1
15 13 14 1
16 14 15 1
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 16 21 1
23 17 22 1
24 22 23 1
25 23 15 1
26 18 15 1
27 21 24 1
28 24 25 2
29 25 26 1
30 16 26 2
31 25 27 1
32 27 28 1
33 28 29 1
34 29 30 2
35 30 31 1
36 27 31 2
37 20 32 1
38 23 33 2
39 10 34 1
40 8 35 1
41 11 36 1
42 36 37 1
43 37 38 1
44 38 39 1
45 39 40 1
46 39 41 2
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